5-methyl-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 525839
• Molecular Formular: C15H11F3N4O2S
• Molecular Mass: 368.3336496
• Monoisotopic Mass: 368.05548127
• SMILES: c12c(c(c(s1)C(=O)NC(C(F)(F)F)c1cnccc1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C15H11F3N4O2S/c1-7-9-12(23)20-6-21-14(9)25-10(7)13(24)22-11(15(16,17)18)8-3-2-4-19-5-8/h2-6,11H,1H3,(H,22,24)(H,20,21,23)
• InChIKey: ORBUYNOKUBPORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-4-oxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8519288
• LogD (pH = 7.4): 1.9106176
• Log P: 1.9130208
• Molar Refractivity: 85.5415 cm^3
• Polarizability: 30.23378 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -2.17
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4